(1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine

C30H28BBrF8N2O2 — CID 161247838

IUPAC(1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1.C[C@H](N)c1ccc(Br)cc1.OB(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F4N.C8H10BrN.C7H5BF4O2/c1-9(20)10-2-4-11(5-3-10)12-6-7-14(16)13(8-12)15(17,18)19;1-6(10)7-2-4-8(9)5-3-7;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h2-9H,20H2,1H3;2-6H,10H2,1H3;1-3,13-14H/t9-;6-;/m00./s1
InChIKeyVAWGPBZBROTTSD-GNWZOFGVSA-N
MW691.27 g/mol
LogP7.52
Rot. Bonds4

About (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine

(1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine (PubChem CID 161247838) has the molecular formula C30H28BBrF8N2O2 and a molecular weight of 691.27 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine
PubChem CID161247838
Molecular FormulaC30H28BBrF8N2O2
Molecular Weight691.27 g/mol
Exact Mass690.13
IUPAC Name(1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1.C[C@H](N)c1ccc(Br)cc1.OB(O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F4N.C8H10BrN.C7H5BF4O2/c1-9(20)10-2-4-11(5-3-10)12-6-7-14(16)13(8-12)15(17,18)19;1-6(10)7-2-4-8(9)5-3-7;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h2-9H,20H2,1H3;2-6H,10H2,1H3;1-3,13-14H/t9-;6-;/m00./s1
InChIKeyVAWGPBZBROTTSD-GNWZOFGVSA-N
XLogP7.52
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.27
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222
ethane;1-fluoro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene
CID 169205433
[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid
CID 163581768
1-[4-[4-chloro-2-(trifluoromethyl)phenyl]phenyl]ethanamine
CID 168665303
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
2-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
CID 107289637
1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]propan-1-amine
CID 107289774
2-[5-(1-aminoethyl)-2-fluorophenyl]-2,2-difluoroethanol
CID 164884626
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171222157
(4-bromo-2-chlorophenyl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 107291877
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,4-trimethylpentan-1-ol
CID 107292150

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine (CID 161247838) is (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine is C[C@H](N)c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1.C[C@H](N)c1ccc(Br)cc1.OB(O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine?
The InChIKey is VAWGPBZBROTTSD-GNWZOFGVSA-N. The full InChI is InChI=1S/C15H13F4N.C8H10BrN.C7H5BF4O2/c1-9(20)10-2-4-11(5-3-10)12-6-7-14(16)13(8-12)15(17,18)19;1-6(10)7-2-4-8(9)5-3-7;9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h2-9H,20H2,1H3;2-6H,10H2,1H3;1-3,13-14H/t9-;6-;/m00./s1.
What are the key properties of (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine?
(1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine has a molecular weight of 691.27 g/mol, XLogP of 7.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)ethanamine;[4-fluoro-3-(trifluoromethyl)phenyl]boronic acid;(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethanamine is sourced from PubChem (CID 161247838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).